NPACT- Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase

CALCULATED PROPERTIES*

Physical   Elemental   Topological  

PHYSICAL PROPERTIESLogP 4.2
Van der Waals volume 372.12
Polar Surface Area 66.9
Van der Waals Surface Area 625.11
Refractivity 104.53

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ELEMENTAL PROPERTIESExact Mass 374.246
Isotope Formula C23H34O4
Dot Disconnected Formula C23H34O4
Dot Disconnected Isotope Formula C23H34O4
Composition C (73.76%), H (9.15%), O (17.09%)
Isotope Composition C (73.76%), H (9.15%), O (17.09%)
Donor Sites 1
Donor Count 1
Acceptor Sites 6
Acceptor Count 4


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TOPOLOGICAL PROPERTIESAtom Count61
Aliphatic Atom Count 27
Aliphatic Bond Count 30
Aromatic Bond Count 0
Asymmetric Atom Count 6
Bond Count 64
Chain Atom Count 10
Chain Bond Count 10
Chiral Center Count 6
Ring Atom Count 17
Ring Bond Count 20
Rotatable Bond Count 0
Stereo Double Bond Count 0
Aliphatic Ring Count 4
Aromatic Ring Count 0
Carbo Ring Count 3
Carboaliphatic Ring Count 3
Carboaromatic Ring Count 0
Fused Aliphatic Ring Count 4
Fused Aromatic Ring Count 0
Fused Ring Count 4
Hetero Ring Count 1
Heteroaliphatic Ring Count 1
Heteroaromatic Ring Count 0
Largest Ring Size 12
Largest Ring System Size 4
Ring Count 4
Smallest Ring Size 3
Smallest Ring System Size 4

 






Copyright © 2012. Subhash M. Agagrwal. All Rights Reserved.